TDR Targets

Basic information

Technical information

TDR Targets ID: 158869
Name: [4-(dimethylcarbamoyl)phenyl] 4-[[2-chloro-4- (4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl) phenoxy]methyl]benzenesulfonate
MW: 585.074 | Formula: C27H29ClN6O5S
H donors: 2 H acceptors: 3 LogP: 3.02 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: NC1=NC(N(C(=N1)N)c1ccc(c(c1)Cl)OCc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C(=O)N(C)C)(C)C
InChi: 1S/C27H29ClN6O5S/c1-27(2)32-25(29)31-26(30)34(27)19-9-14-23(22(28)15-19)38-16-17-5-12-21(13-6-17)40(36,37)39-20-10-7-18(8-11-20)24(35)33(3)4/h5-15H,16H2,1-4H3,(H4,29,30,31,32)
InChiKey: BQGCVESHACEKEM-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonic acid [4-[dimethylamino(oxo)methyl]phenyl] ester
[4-(dimethylcarbamoyl)phenyl] 4-[[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]-2-chloro-phenoxy]methyl]benzenesulfonate
4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1-yl)phenoxy]methyl]benzenesulfonic acid [4-(dimethylcarbamoyl)phenyl] ester
4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzenesulfonic acid [4-(dimethylamino-oxomethyl)phenyl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.1014	1	1
Brugia malayi	Cathepsin L-like precursor	0.1014	1	1
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0199	0.0127	0.0127
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0527	0.4098	0.4098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0676	0.5902	0.5902
Echinococcus multilocularis	cysteine protease	0.1014	1	1
Brugia malayi	Cathepsin L-like precursor	0.0338	0.1811	0.1811
Plasmodium vivax	vivapain-3	0.0527	0.4098	0.4098
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0199	0.0127	0.0127
Echinococcus multilocularis	cathepsin L cysteine protease	0.1014	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0527	0.4098	0.4098
Trypanosoma cruzi	cysteine peptidase, putative	0.1014	1	1
Leishmania major	cathepsin L-like protease	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0527	0.4098	0.4098
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0527	0.4098	0.4098
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0348	0.1924	0.1924
Brugia malayi	cathepsin F-like cysteine proteinase	0.0338	0.1811	0.1811
Trypanosoma cruzi	GMP reductase	0.0199	0.0127	0.0127
Brugia malayi	Cathepsin L-like precursor	0.1014	1	1
Leishmania major	cathepsin L-like protease	0.1014	1	1
Loa Loa (eye worm)	fibroinase	0.1014	1	1
Trypanosoma cruzi	GMP reductase	0.0199	0.0127	0.0127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0676	0.5902	0.5902
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Schistosoma mansoni	cathepsin s	0.0338	0.1811	0.1811
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0199	0.0127	0.0127
Toxoplasma gondii	cathepsin CPC1	0.0348	0.1924	0.1924
Leishmania major	cathepsin L-like protease	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0287	0.1194	0.1194
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Loa Loa (eye worm)	ctsf protein	0.1014	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0527	0.4098	0.4098
Trypanosoma cruzi	cysteine proteinase, putative	0.0527	0.4098	0.4098
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1014	1	1
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0199	0.0127	0.0127
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Toxoplasma gondii	cathepsin CPC2	0.0249	0.073	0.073
Echinococcus multilocularis	cathepsin L	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1014	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0527	0.4098	0.4098
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1014	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Onchocerca volvulus		0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Trypanosoma brucei	GMP reductase	0.0199	0.0127	0.0127
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0527	0.4098	0.4098
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1014	1	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1811	0.1811
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0527	0.4098	0.4098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0676	0.5902	0.5902
Loa Loa (eye worm)	hypothetical protein	0.0676	0.5902	0.5902
Plasmodium vivax	vivapain-1	0.0527	0.4098	0.4098
Brugia malayi	Cathepsin L-like precursor	0.1014	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0249	0.073	0.3794
Plasmodium vivax	vivapain-2	0.1014	1	1
Echinococcus granulosus	cysteine protease	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine proteinase 1, putative	0.0527	0.4098	0.4098
Schistosoma mansoni	cathepsin F (C01 family)	0.0676	0.5902	0.5902
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0199	0.0127	0.5
Brugia malayi	Cathepsin L-like precursor	0.0676	0.5902	0.5902
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1811	0.1811
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0194	0.0067	0.0067
Brugia malayi	Cathepsin L-like precursor	0.0676	0.5902	0.5902
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Onchocerca volvulus		0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Brugia malayi	Cathepsin L-like precursor	0.1014	1	1
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0199	0.0127	0.5
Plasmodium vivax	vivapain-2	0.1014	1	1
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0199	0.0127	0.0127
Onchocerca volvulus		0.1014	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0348	0.1924	0.1924
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.1014	1	1
Echinococcus granulosus	cathepsin l1	0.1014	1	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0348	0.1924	0.1924
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0249	0.073	0.073
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Onchocerca volvulus	Cathepsin F homolog	0.1014	1	1
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1811	0.1811
Brugia malayi	Cathepsin L-like precursor	0.1014	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0348	0.1924	0.1924
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0194	0.0067	0.0067
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1014	1	1
Plasmodium vivax	unspecified product	0.0338	0.1811	0.1811
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0527	0.4098	0.4098
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0676	0.5902	0.5902
Leishmania major	cathepsin L-like protease	0.1014	1	1
Loa Loa (eye worm)	cysteine protease	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0199	0.0127	0.0127
Leishmania major	cathepsin L-like protease	0.1014	1	1
Onchocerca volvulus		0.1014	1	1
Entamoeba histolytica	cysteine proteinase 2	0.0527	0.4098	0.4098
Schistosoma mansoni	cathepsin F (C01 family)	0.1014	1	1
Giardia lamblia	Encystation-specific protease	0.0249	0.073	0.3794
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1014	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0338	0.1811	0.1811
Trypanosoma cruzi	cysteine peptidase, putative	0.1014	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0348	0.1924	1
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0199	0.0127	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0348	0.1924	0.1924
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0199	0.0127	0.0127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0199	0.0127	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine proteinase, putative	0.0527	0.4098	0.4098
Schistosoma mansoni	cathepsin F (C01 family)	0.1014	1	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0199	0.0127	0.0127
Echinococcus granulosus	cathepsin l1	0.0676	0.5902	0.5902
Leishmania major	cathepsin L-like protease	0.1014	1	1
Onchocerca volvulus		0.0676	0.5902	0.5902
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0199	0.0127	0.0127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Echinococcus granulosus	cathepsin L	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine proteinase, putative	0.0527	0.4098	0.4098
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1014	1	1
Onchocerca volvulus	Cathepsin L homolog	0.1014	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1014	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1014	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0348	0.1924	0.1924
Entamoeba histolytica	cysteine proteinase, putative	0.1014	1	1
Brugia malayi	cathepsin L-like precursor	0.0676	0.5902	0.5902
Entamoeba histolytica	cysteine proteinase, putative	0.0527	0.4098	0.4098
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Onchocerca volvulus		0.1014	1	1
Onchocerca volvulus		0.1014	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0338	0.1811	0.1811
Entamoeba histolytica	cysteine proteinase, putative	0.0527	0.4098	0.4098
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0199	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0676	0.5902	0.5902
Onchocerca volvulus	Cathepsin L homolog	0.1014	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0527	0.4098	0.4098
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Echinococcus granulosus	cathepsin L cysteine protease	0.0527	0.4098	0.4098
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0338	0.1811	0.1811
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0527	0.4098	0.4098
Loa Loa (eye worm)	hypothetical protein	0.1014	1	1
Loa Loa (eye worm)	hypothetical protein	0.0676	0.5902	0.5902
Leishmania major	cathepsin L-like protease	0.1014	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1014	1	1
Leishmania major	cysteine peptidase A (CPA)	0.1014	1	1
Plasmodium vivax	unspecified product	0.0527	0.4098	0.4098
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0249	0.073	0.073
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098
Onchocerca volvulus		0.1014	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1014	1	1
Leishmania major	guanosine monophosphate reductase	0.0199	0.0127	0.0127
Brugia malayi	Papain family cysteine protease containing protein	0.0527	0.4098	0.4098
Echinococcus multilocularis	cysteine protease	0.1014	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0338	0.1811	0.1811
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0527	0.4098	0.4098
Entamoeba histolytica	cysteine proteinase, putative	0.1014	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0676	0.5902	0.5902
Toxoplasma gondii	cathepsin CPL	0.1014	1	1
Leishmania major	cathepsin L-like protease	0.1014	1	1
Toxoplasma gondii	IMP dehydrogenas	0.0199	0.0127	0.0127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1014	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0249	0.073	0.3794
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1014	1	1
Entamoeba histolytica	cysteine protease, putative	0.0527	0.4098	0.4098

Activities

Activity type	Activity value	Assay description	Source	Reference
Log 1/C (binding)	= 8.62	Inhibition of dihydrofolate reductase from rat Walker 256 leukaemia tumors	ChEMBL.	1895302
Log 1/C (binding)	= 8.63	Inhibition of dihydrofolate reductase from rat Walker 256 leukaemia tumors	ChEMBL.	1895302

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

PubChem: 287047

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 158869